1-[(1S)-1-isocyanatoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

C9H13NO4 — CID 102038981

IUPAC1-[(1S)-1-isocyanatoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC[C@H](N=C=O)C12OCC(C)(CO1)CO2
InChIInChI=1S/C9H13NO4/c1-7(10-6-11)9-12-3-8(2,4-13-9)5-14-9/h7H,3-5H2,1-2H3/t7-,8?,9?/m0/s1
InChIKeyIUWHPVJYVNFFRG-UEJVZZJDSA-N
MW199.21 g/mol
LogP0.45
Rot. Bonds2

About 1-[(1S)-1-isocyanatoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[(1S)-1-isocyanatoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 102038981) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-[(1S)-1-isocyanatoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[(1S)-1-isocyanatoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID102038981
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name1-[(1S)-1-isocyanatoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC[C@H](N=C=O)C12OCC(C)(CO1)CO2
InChIInChI=1S/C9H13NO4/c1-7(10-6-11)9-12-3-8(2,4-13-9)5-14-9/h7H,3-5H2,1-2H3/t7-,8?,9?/m0/s1
InChIKeyIUWHPVJYVNFFRG-UEJVZZJDSA-N
XLogP0.45
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-isocyanoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 25194089

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-isocyanatoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[(1S)-1-isocyanatoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 102038981) is 1-[(1S)-1-isocyanatoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[(1S)-1-isocyanatoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[(1S)-1-isocyanatoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane is C[C@H](N=C=O)C12OCC(C)(CO1)CO2.
What is the InChIKey of 1-[(1S)-1-isocyanatoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is IUWHPVJYVNFFRG-UEJVZZJDSA-N. The full InChI is InChI=1S/C9H13NO4/c1-7(10-6-11)9-12-3-8(2,4-13-9)5-14-9/h7H,3-5H2,1-2H3/t7-,8?,9?/m0/s1.
What are the key properties of 1-[(1S)-1-isocyanatoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-[(1S)-1-isocyanatoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 199.21 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-isocyanatoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 102038981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).